HMDB0093934 RDKit 3D DG(i-18:0/0:0/16:0) 114113 0 0 0 0 0 0 0 0999 V2000 -13.5506 2.0822 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8251 0.6558 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5529 -0.1586 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9945 -0.3380 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7049 -0.9911 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4709 -0.3966 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2625 -1.2332 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0735 -1.3327 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8454 -2.1787 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 -1.6364 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2363 -0.2684 -1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 -0.2522 -3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9270 -1.1664 -3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -0.7812 -3.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 0.6177 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 0.9653 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 0.4875 -3.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 1.8438 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 2.2994 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 1.0862 -0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0429 0.4164 0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.6831 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 0.6677 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -0.3290 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -0.3896 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -1.3763 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -0.8552 2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 0.0165 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 1.2997 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 2.2635 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 1.8970 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 0.8748 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 0.7725 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0214 -0.2593 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1968 -0.3793 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9517 0.9273 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1356 0.7848 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1036 -0.2685 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6365 0.0919 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5831 -1.0017 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7272 -1.1476 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8418 -2.2681 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6611 2.1849 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4710 2.5118 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3322 2.6518 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5836 0.8021 3.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9760 0.1952 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7931 -1.1512 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6029 0.2990 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7767 -0.9491 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0507 0.6557 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7366 -2.0670 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6228 -1.1082 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3098 0.6666 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4623 -0.4473 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3107 -2.1964 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3787 -0.6477 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9997 -0.3484 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9206 -1.8583 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7684 -2.4283 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0456 -3.1615 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -2.3785 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6662 -1.5763 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 0.1228 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1062 0.3923 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9816 -0.6178 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 0.7765 -3.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 -1.0621 -4.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 -2.2178 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 -0.8705 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -1.4794 -3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.7270 -4.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 1.3693 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 2.8789 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 2.9192 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 0.4131 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -0.5366 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 2.1479 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 2.4570 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -2.0592 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 -2.0447 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -1.6853 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 -0.2598 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.1050 3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -0.6614 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 1.0744 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 1.8891 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 3.1985 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 2.6394 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 2.8377 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 1.5901 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 -0.1180 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 1.2794 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 1.7857 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 0.4534 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3478 -0.0539 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -1.2360 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7898 -0.6844 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8396 -1.2043 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2420 1.3137 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2618 1.6638 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6456 1.7468 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7663 0.4618 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6624 -1.2832 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -0.2758 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2075 1.0260 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8451 0.1917 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0079 -0.6537 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5451 -1.9026 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9615 -0.1922 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6321 -1.4411 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1628 -2.7261 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9236 -3.0013 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7566 -2.0000 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 19 74 1 0 19 75 1 0 20 76 1 6 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END